SEQ2FUN

BioLiP

PDB CCD ID: U5W
Number of entries in BioLiP: 2
Chemical formula: C28 H42 O3
InChI: InChI=1S/C28H42O3/c1-19-21(17-22(29)18-24(19)30)9-8-20-7-5-13-27(4)23(20)10-11-25(27)28(15-16-28)14-6-12-26(2,3)31/h8-9,11,22-24,29-31H,1,5-7,10,12-18H2,2-4H3/b20-8+,21-9-/t22-,23+,24+,27+/m1/s1
InChIKey: WFPGMTGDYDCQLS-LMQQRSCXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC=C2C4(CC4)CCCC(C)(C)O
OpenEye OEToolkits 2.0.7CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CC=C2C4(CC4)CCCC(C)(C)O
CACTVS 3.385CC(C)(O)CCCC1(CC1)C2=CC[C@H]3C(\CCC[C@]23C)=C\C=C/4C[C@@H](O)C[C@H](O)C/4=C
CACTVS 3.385CC(C)(O)CCCC1(CC1)C2=CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C
Name:1,25-Dihydroxy-16-ene-20-cyclopropyl-vitamin D3;
(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-7a-methyl-1-[1-(4-methyl-4-oxidanyl-pentyl)cyclopropyl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
ChEMBL: CHEMBL494338
ZINC: ZINC000040955180
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).